(1R,2R,3R,4R,6R,7R,8S,9R,12R,13R,16S,18R)-16-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,2,7,13,17,17-hexamethyl-6-(3-methylbut-2-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-3,4,7-triol
PubChem CID: 102066551
Connections displayed (default: 10).
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| Topological Polar Surface Area | 307.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (1R,2R,3R,4R,6R,7R,8S,9R,12R,13R,16S,18R)-16-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,2,7,13,17,17-hexamethyl-6-(3-methylbut-2-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-3,4,7-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C48H80O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTOUOWGIWWJGTJ-MQDYDPNJSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -5.074 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.851 |
| Compound Name | (1R,2R,3R,4R,6R,7R,8S,9R,12R,13R,16S,18R)-16-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,2,7,13,17,17-hexamethyl-6-(3-methylbut-2-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-3,4,7-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 960.529 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 960.529 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 961.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.008523800000005 |
| Inchi | InChI=1S/C48H80O19/c1-20(2)10-13-28-47(9,59)38-22-11-12-26-44(6)16-15-27(43(4,5)25(44)14-17-45(26,7)46(22,8)42(58)48(38,60)67-28)64-41-37(66-39-34(56)32(54)29(51)21(3)61-39)36(31(53)24(19-50)63-41)65-40-35(57)33(55)30(52)23(18-49)62-40/h10,21-42,49-60H,11-19H2,1-9H3/t21-,22+,23+,24+,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,41-,42+,44-,45+,46-,47-,48+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@]([C@H](O[C@]7([C@@H]([C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)O)O)CC=C(C)C)(C)O)C)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients